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IFLAB-ZINC04315254

 MMsINC code: MMs02039324
Type: Ionized
Formula: C20H21Cl2N4O+
SMILES:   Clc1cc(NC(=O)C[NH+]2CCC(CC2)c2[nH]c3c(n2)cccc3)ccc1Cl
InChI:   InChI=1/C20H20Cl2N4O/c21-15-6-5-14(11-16(15)22)23-19(27)12-26-9-7-13(8-10-26)20-24-17-3-1-2-4-18(17)25-20/h1-6,11,13H,7-10,12H2,(H,23,27)(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.321 g/mol  logS: -5.43688  SlogP: 3.2707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302251  Sterimol/B1: 3.3901  Sterimol/B2: 3.74083  Sterimol/B3: 4.11705
  Sterimol/B4: 6.33939  Sterimol/L: 21.7729 
 
 Surface and Volume Properties
  Accessible surface: 672.701  Positive charged surface: 369.271  Negative charged surface: 303.431  Volume: 369.375
  Hydrophobic surface: 574.059  Hydrophilic surface: 98.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02039323
IFLAB-ZINC04315254